[3-(3-ethoxy-3-oxoprop-1-en-1-yl)phenyl]boronic acid

• ChemBase ID: 87651
• Molecular Formular: C11H13BO4
• Molecular Mass: 220.02952
• Monoisotopic Mass: 220.0906893
• SMILES: B(c1cc(ccc1)/C=C/C(=O)OCC)(O)O
• Canonical SMILES: CCOC(=O)/C=C/c1cccc(c1)B(O)O
• InChI: InChI=1S/C11H13BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8,14-15H,2H2,1H3
• InChIKey: UIZGQEYEJKAASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-ethoxy-3-oxoprop-1-en-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(3-ethoxy-3-oxoprop-1-en-1-yl)phenylboronic acid
• Synonyms: Ethyl 3-boronocinnamate; 3-((E)-3-Ethoxy-3-oxo-1-propen-1-yl)benzeneboronic acid 98%

Database IDs

• CAS Number: 913835-51-5
• MDL Number: MFCD08689480
• PubChem SID: 162074691
• PubChem CID: 44119341

CALCULATED PROPERTIES

• Acid pKa: 8.723259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0682418
• LogD (pH = 7.4): 3.0484514
• Log P: 3.0685
• Molar Refractivity: 57.1231 cm^3
• Polarizability: 23.337418 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• Storage Warning: Irritant/Keep Cold